(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C26H31F3N6O5 — CID 121352206

IUPAC(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCCOC3CCCCO3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C26H31F3N6O5/c1-16(26(27,28)29)31-24(36)19-5-6-20-23(32-19)35(17-8-10-34(20)15-17)25(37)33-21-14-18(7-9-30-21)38-12-13-40-22-4-2-3-11-39-22/h5-7,9,14,16-17,22H,2-4,8,10-13,15H2,1H3,(H,31,36)(H,30,33,37)/t16-,17+,22?/m1/s1
InChIKeyCQZHCFDHYRHAIE-KDPSSXBDSA-N
MW564.57 g/mol
LogP3.71
Rot. Bonds8

About (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352206) has the molecular formula C26H31F3N6O5 and a molecular weight of 564.57 g/mol. Its IUPAC name is (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352206
Molecular FormulaC26H31F3N6O5
Molecular Weight564.57 g/mol
Exact Mass564.23
IUPAC Name(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCCOC3CCCCO3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C26H31F3N6O5/c1-16(26(27,28)29)31-24(36)19-5-6-20-23(32-19)35(17-8-10-34(20)15-17)25(37)33-21-14-18(7-9-30-21)38-12-13-40-22-4-2-3-11-39-22/h5-7,9,14,16-17,22H,2-4,8,10-13,15H2,1H3,(H,31,36)(H,30,33,37)/t16-,17+,22?/m1/s1
InChIKeyCQZHCFDHYRHAIE-KDPSSXBDSA-N
XLogP3.71
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352206) is (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCCOC3CCCCO3)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is CQZHCFDHYRHAIE-KDPSSXBDSA-N. The full InChI is InChI=1S/C26H31F3N6O5/c1-16(26(27,28)29)31-24(36)19-5-6-20-23(32-19)35(17-8-10-34(20)15-17)25(37)33-21-14-18(7-9-30-21)38-12-13-40-22-4-2-3-11-39-22/h5-7,9,14,16-17,22H,2-4,8,10-13,15H2,1H3,(H,31,36)(H,30,33,37)/t16-,17+,22?/m1/s1.
What are the key properties of (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 564.57 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).